Computational Modeling of Nanoparticle Targeted Drug Delivery

Abstract

Nanomedicine is a promising application of nanotechnology in medicine, which can drastically improve drug delivery efficiency through targeted delivery. However, characterization of the nanoparticle targeted delivery process under vascular environment is very challenging due to the small scale of nanoparticles and the complex in vivo vascular system. To understand such complicated system, various computational models are developed to help reveal nanoparticle targeted delivery process and design nanoparticles for optimal delivery. This article discusses a few computational tools to model the nanoparticle delivery process and design nanoparticles for efficient targeted delivery. The modeling approaches span from continuum vascular flow, particle Brownian adhesion dynamics, to molecular level ligand-receptor binding. Computer simulation is envisioned to be able to optimize drug carrier design and predict drug delivery efficiency for patient specific vascular environment.

Calibration-Quality Cancer Nanotherapeutics

“…Theoretical work by Decuzzi and Ferrari et al concluded that rod-shaped particles have higher adhesion/contact probability than spherical particles [63]. Further results from a computational model created by Liu et al, showed an increase in binding probability with increasing aspect ratio [64,65]. Confirming these theoretical finds, Mitragotri reported that rod-shaped particles exhibit higher avidity and selectivity toward their target than their spherical counterparts in vivo [66].…”

Nanodrug Delivery for Tumor Treatment

“…This approach assumes small nanodrug loading, one-way fluid-particle coupling, and negligible nanodrug coagulation. Multiple studies have used this computational approach for modeling nanoparticle transport in vascular systems [33][34][35][36]. The diffusion of NPs in blood flow can be due to (1) Brownian diffusion caused by the bombardment of fluid molecules and (2) shear-induced diffusion due to the presence of red blood cells (RBCs) in shear flow.…”

“…Additionally, more sophisticated models exist which include drug release and ligand-receptor binding [36,42]. For instance, in Haun and Hammer [42], a rate equation was used to model the kinetics of nanoparticle adhesion via ligand-receptor binding:…”

“…Thus, the level of accuracy should be weighed against the computational expense when choosing the appropriate modeling technique. Some of the more sophisticated modeling can be found in reviews by Liu et al [36,43].…”

Docetaxel-Loaded Polylactic Acid-Co-Glycolic Acid Nanoparticles: Formulation, Physicochemical Characterization and Cytotoxicity Studies

“…In the other hand, the targeted delivery poses difficulty due to the small scale of nanoparticles and the complex in vivo vascular system. However, to understand 11 The nanoparticles studied in anticancer medicine comprise various lipids and natural or synthetic polymers. Among various biodegradable polymers, one of the most preferred for controlled release is polylactic acidco-glycolic acid (PLGA).…”